Project name: cd76b0604ec7203

Status: done

Started: 2026-03-12 20:26:33
Chain sequence(s) A: GPTGTGESKCPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNPKE
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cd76b0604ec7203/tmp/folded.pdb                (00:02:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:07)
Show buried residues
Minimal score value
-3.1849
Maximal score value
2.4934
Average score
-0.6602
Total score value
-83.8439
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 G A -1.7616
2 P A -1.7658
3 T A -1.7363
4 G A -1.3637
5 T A -1.0792
6 G A -1.6366
7 E A -2.9117
8 S A 0.0000
9 K A -2.6201
10 C A -1.8414
11 P A 0.0000
12 L A 0.0000
13 M A -0.4831
14 V A 0.0000
15 K A -0.3612
16 V A 0.0000
17 L A 0.7150
18 D A 0.0000
19 A A 0.5768
20 V A 0.9143
21 R A -1.1991
22 G A -0.8263
23 S A -0.6162
24 P A -0.5866
25 A A 0.0000
26 I A -0.5581
27 N A -1.8276
28 V A 0.0000
29 A A -1.2604
30 V A 0.0000
31 H A -1.0166
32 V A 0.0000
33 F A -0.2720
34 R A -0.7516
35 K A -1.5214
36 A A -1.6176
37 A A -1.6262
38 D A -2.6873
39 D A -2.9207
40 T A -1.7387
41 W A -1.0000
42 E A -1.3951
43 P A -0.7652
44 F A -0.4015
45 A A -0.3296
46 S A -0.7809
47 G A -1.5090
48 K A -2.5180
49 T A 0.0000
50 S A -1.7544
51 E A -2.0853
52 S A -1.1494
53 G A 0.0000
54 E A -1.3774
55 L A 0.0000
56 H A -1.7646
57 G A -1.6148
58 L A 0.0000
59 T A 0.0000
60 T A 0.0000
61 E A -2.8040
62 E A -2.7735
63 E A -2.0280
64 F A 0.0000
65 V A -1.0706
66 E A -2.1140
67 G A -0.9786
68 I A 0.2880
69 Y A 0.0000
70 K A 0.1532
71 V A 0.0000
72 E A -0.8761
73 I A 0.0000
74 D A -1.9222
75 T A 0.0000
76 K A -1.8977
77 S A -1.6068
78 Y A 0.0000
79 W A 0.0000
80 K A -1.8262
81 A A -0.7781
82 L A -0.2317
83 G A -0.6108
84 I A -0.1349
85 S A -0.1709
86 P A 0.2172
87 F A 1.5795
88 H A -0.4401
89 E A -2.2472
90 H A -1.8517
91 A A 0.0000
92 E A -1.1334
93 V A 0.3990
94 V A 1.6398
95 F A 1.2157
96 T A -0.2221
97 A A 0.0000
98 N A -1.7994
99 D A -2.4927
100 S A -1.5737
101 G A -1.3962
102 P A -1.9582
103 R A -1.6722
104 R A -0.9202
105 Y A 0.0000
106 T A 0.7517
107 I A 0.0000
108 A A 0.3646
109 A A 0.0000
110 L A 1.4182
111 L A 0.0000
112 S A 1.0993
113 P A 1.0746
114 Y A 1.8134
115 S A 0.9832
116 Y A 0.7345
117 S A 0.2699
118 T A 0.0637
119 T A 0.6382
120 A A 1.3535
121 V A 2.4934
122 V A 1.9242
123 T A -0.0375
124 N A -1.6893
125 P A -2.2279
126 K A -3.1849
127 E A -2.8217
Download PDB file
View in 3Dmol

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.3584 3.408 View CSV PDB
4.5 -0.4397 3.3652 View CSV PDB
5.0 -0.5452 3.3036 View CSV PDB
5.5 -0.6558 3.2464 View CSV PDB
6.0 -0.751 3.2147 View CSV PDB
6.5 -0.8133 3.208 View CSV PDB
7.0 -0.8358 3.2177 View CSV PDB
7.5 -0.8275 3.2404 View CSV PDB
8.0 -0.8012 3.2713 View CSV PDB
8.5 -0.7648 3.3057 View CSV PDB
9.0 -0.721 3.3402 View CSV PDB